FMO DATABASE

FMODB ID: G69M1

Calculation Name: 2POZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2POZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q981H6

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	382
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6392761.529374
FMO2-HF: Nuclear repulsion	6245426.377889
FMO2-HF: Total energy	-147335.151485
FMO2-MP2: Total energy	-147761.328156

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-16.5	-6.081	12.794	-7.661	-15.552	-0.028

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.020

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	ILE	0	0.002	0.000	3.841	-1.350	1.076	-0.007	-1.257	-1.161	0.004
4	A	6	THR	0	-0.023	-0.013	5.698	0.028	0.028	0.000	0.000	0.000	0.000
5	A	7	GLY	0	0.009	-0.001	7.959	0.121	0.121	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.048	-0.016	9.606	0.038	0.038	0.000	0.000	0.000	0.000
7	A	9	ASN	0	0.005	0.027	12.293	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.003	0.006	15.074	0.034	0.034	0.000	0.000	0.000	0.000
9	A	11	TYR	0	-0.014	-0.023	15.287	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.035	-0.015	20.660	0.010	0.010	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.012	-0.006	21.802	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.931	0.973	25.753	0.001	0.001	0.000	0.000	0.000	0.000
13	A	15	SER	0	-0.017	-0.004	27.081	0.000	0.000	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.043	0.026	29.367	0.004	0.004	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.776	0.843	32.988	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.037	0.000	28.477	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	19	HIS	1	0.786	0.888	27.927	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	20	PRO	0	0.034	0.007	23.660	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.007	0.012	21.136	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.015	0.003	17.891	0.013	0.013	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.021	-0.011	13.383	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.777	-0.877	11.243	0.014	0.014	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.014	0.010	6.935	-0.090	-0.090	0.000	0.000	0.000	0.000
24	A	26	SER	0	0.015	-0.001	6.965	0.164	0.164	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.020	-0.040	2.379	-2.412	-0.674	1.442	-0.956	-2.224	-0.004
26	A	28	ASP	-1	-0.820	-0.918	2.747	-9.922	-5.470	1.212	-2.777	-2.887	-0.028
27	A	29	GLU	-1	-0.947	-0.963	2.257	0.384	-0.049	3.634	-0.872	-2.329	-0.002
28	A	30	GLY	0	-0.030	-0.016	3.887	0.345	0.417	0.000	0.028	-0.100	0.000
29	A	31	ILE	0	-0.027	-0.005	2.282	-0.741	0.043	1.139	-0.350	-1.573	-0.001
30	A	32	THR	0	0.008	0.013	4.420	-0.122	-0.011	-0.001	-0.016	-0.093	0.000
31	A	33	GLY	0	-0.027	-0.009	7.139	0.179	0.179	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.020	-0.018	8.615	-0.116	-0.116	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.025	0.004	12.393	0.051	0.051	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.783	-0.872	14.883	0.045	0.045	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.007	0.015	18.634	0.009	0.009	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.028	0.002	20.966	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.082	-0.043	24.151	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.031	0.014	25.371	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	41	TYR	0	-0.025	-0.025	27.022	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.038	0.022	30.673	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.015	-0.012	32.995	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.063	0.017	29.884	0.001	0.001	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.032	0.022	26.789	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.045	0.004	25.849	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.007	0.010	26.448	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.024	0.012	23.345	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.029	0.019	21.794	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.023	0.003	21.660	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	51	MET	0	-0.015	0.007	21.747	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.032	0.008	16.507	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.839	0.918	17.497	0.133	0.133	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.875	-0.929	18.234	-0.152	-0.152	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.045	-0.039	16.710	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	56	SER	0	0.014	-0.025	14.124	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.828	-0.911	14.121	-0.268	-0.268	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.878	0.955	16.592	0.204	0.204	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.052	-0.036	14.304	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.011	0.009	10.248	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	61	ILE	0	0.040	0.019	9.440	-0.169	-0.169	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.001	0.006	8.798	0.048	0.048	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.833	0.906	8.006	0.072	0.072	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.750	-0.819	3.840	-2.095	-1.634	0.002	-0.166	-0.298	-0.001
63	A	65	PRO	0	0.017	0.004	2.318	-0.557	0.093	2.143	-0.634	-2.160	0.002
64	A	66	SER	0	-0.031	-0.034	4.367	0.212	0.466	-0.001	-0.023	-0.230	0.000
65	A	67	ARG	1	0.811	0.879	5.945	0.806	0.806	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.053	0.024	8.626	-0.127	-0.127	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.793	-0.884	10.905	0.101	0.101	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.807	-0.870	11.276	-0.440	-0.440	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.002	0.015	8.880	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	72	TRP	0	-0.015	-0.011	12.596	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	73	SER	0	0.012	-0.008	15.704	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.078	-0.057	14.753	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	75	MET	0	0.005	0.018	13.982	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.009	0.002	17.998	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.851	-0.931	20.382	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	78	HIS	0	-0.023	-0.018	19.780	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.025	-0.018	21.116	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.039	0.000	22.628	0.005	0.005	0.000	0.000	0.000	0.000
79	A	81	TRP	0	0.037	-0.013	26.116	0.013	0.013	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.027	0.029	23.008	0.009	0.009	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.799	0.908	24.624	0.066	0.066	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.054	-0.027	27.602	0.003	0.003	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.048	0.038	27.228	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	86	GLY	0	-0.005	-0.022	27.909	0.007	0.007	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.011	0.012	26.510	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	88	ILE	0	0.015	0.005	25.240	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	ILE	0	0.021	0.010	21.953	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.030	0.009	21.788	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.034	0.042	20.973	0.015	0.015	0.000	0.000	0.000	0.000
90	A	92	GLY	0	-0.004	-0.002	19.641	0.010	0.010	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.009	-0.019	17.178	0.002	0.002	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.083	-0.046	16.151	0.027	0.027	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.019	0.015	16.031	0.034	0.034	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.021	0.003	12.065	0.033	0.033	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.761	-0.881	11.517	0.305	0.305	0.000	0.000	0.000	0.000
96	A	98	GLN	0	0.008	-0.003	11.663	0.090	0.090	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.036	0.034	9.912	0.080	0.080	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.010	-0.010	7.103	0.155	0.155	0.000	0.000	0.000	0.000
99	A	101	TRP	0	-0.027	-0.030	7.124	0.326	0.326	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.766	-0.846	9.127	0.570	0.570	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.022	0.015	2.717	-0.425	-0.017	0.559	-0.145	-0.822	0.001
102	A	104	LYS	1	0.869	0.941	5.097	-0.862	-0.752	-0.001	-0.003	-0.106	0.000
103	A	105	GLY	0	0.030	0.010	6.464	0.014	0.014	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.811	0.877	6.235	-0.541	-0.541	0.000	0.000	0.000	0.000
105	A	107	CYS	0	-0.083	-0.043	2.795	0.080	-0.575	2.674	-0.488	-1.531	0.001
106	A	108	LEU	0	-0.058	-0.023	5.234	-0.065	-0.024	-0.001	-0.002	-0.038	0.000
107	A	109	GLY	0	0.005	0.019	8.907	-0.144	-0.144	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.024	-0.013	10.969	-0.103	-0.103	0.000	0.000	0.000	0.000
109	A	111	PRO	0	0.026	0.021	12.075	0.066	0.066	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.013	-0.001	11.771	0.027	0.027	0.000	0.000	0.000	0.000
111	A	113	TYR	0	-0.020	-0.039	14.150	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.843	-0.931	15.858	0.281	0.281	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.044	-0.017	10.532	0.010	0.010	0.000	0.000	0.000	0.000
114	A	116	PHE	0	-0.065	-0.041	14.579	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.033	-0.023	17.776	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.017	0.030	19.719	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.795	0.901	21.235	-0.229	-0.229	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.038	-0.011	23.025	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.784	0.874	25.954	-0.152	-0.152	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.829	-0.912	25.790	0.184	0.184	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.898	0.975	26.636	-0.100	-0.100	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.017	-0.004	27.279	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.810	0.898	29.920	-0.070	-0.070	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.000	-0.015	31.219	0.004	0.004	0.000	0.000	0.000	0.000
125	A	127	TYR	0	0.035	0.014	32.613	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.011	0.018	34.127	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	ASN	0	0.057	0.035	34.604	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	130	GLY	0	-0.009	-0.021	36.162	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	TRP	0	-0.058	-0.043	37.252	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	132	TYR	0	0.012	0.007	38.589	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	133	GLY	0	-0.011	-0.006	40.339	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.076	-0.042	41.275	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.019	0.008	44.745	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.804	-0.902	47.163	0.013	0.013	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.023	-0.040	49.936	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	PRO	0	0.003	-0.022	51.477	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.891	-0.937	52.157	0.022	0.022	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.802	-0.873	49.286	0.018	0.018	0.000	0.000	0.000	0.000
139	A	141	PHE	0	-0.001	-0.020	44.873	0.002	0.002	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.015	0.017	47.868	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.812	0.863	49.266	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.019	-0.005	44.461	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	VAL	0	0.010	0.007	44.244	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.845	-0.889	44.668	0.030	0.030	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.823	0.883	37.059	-0.043	-0.043	0.000	0.000	0.000	0.000
146	A	148	PRO	0	0.015	0.008	39.349	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.038	0.019	40.558	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.884	0.942	43.244	-0.035	-0.035	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.801	-0.879	37.087	0.054	0.054	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.001	0.009	38.269	0.004	0.004	0.000	0.000	0.000	0.000
151	A	153	TYR	0	-0.011	-0.010	33.755	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.010	0.013	39.014	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.022	-0.019	37.844	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.005	0.001	38.681	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.792	0.880	33.894	-0.054	-0.054	0.000	0.000	0.000	0.000
156	A	158	PHE	0	0.017	-0.011	39.413	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	TYR	0	0.048	0.043	40.428	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	PRO	0	-0.013	0.002	42.362	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.010	-0.006	44.537	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.008	0.024	44.446	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	163	GLN	0	-0.006	-0.007	46.090	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.842	0.914	47.618	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	165	VAL	0	-0.014	-0.012	48.455	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	GLY	0	-0.006	-0.001	49.105	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	167	SER	0	0.022	0.004	48.002	0.001	0.001	0.000	0.000	0.000	0.000
166	A	168	ALA	0	-0.007	0.008	44.534	0.002	0.002	0.000	0.000	0.000	0.000
167	A	169	LEU	0	0.024	0.019	44.070	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	GLN	0	-0.043	-0.021	42.939	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	HIS	0	0.058	0.019	38.646	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.009	0.006	43.266	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	173	THR	0	0.019	0.015	45.348	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.923	0.943	46.514	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	ARG	1	0.916	0.964	43.447	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	176	SER	0	-0.007	-0.005	47.684	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	MET	0	-0.033	-0.010	49.885	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	SER	0	-0.013	-0.022	52.823	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.049	0.020	55.830	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.818	-0.903	57.710	0.010	0.010	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.009	0.015	52.868	0.001	0.001	0.000	0.000	0.000	0.000
180	A	182	ILE	0	0.005	0.004	52.884	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.783	-0.867	53.825	0.018	0.018	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.028	-0.014	52.437	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.041	0.017	49.671	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	TYR	0	0.014	0.002	50.602	0.001	0.001	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.833	0.889	52.704	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	188	ARG	1	0.749	0.871	48.408	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.003	0.000	47.463	0.001	0.001	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.788	0.880	49.463	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	191	ALA	0	0.008	0.009	51.590	0.001	0.001	0.000	0.000	0.000	0.000
190	A	192	VAL	0	-0.005	0.001	45.425	0.001	0.001	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.781	0.868	47.572	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.846	-0.917	50.184	0.025	0.025	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.044	-0.014	50.082	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.036	-0.018	46.662	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	GLY	0	0.024	0.027	48.627	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	PRO	0	-0.031	-0.022	49.547	0.001	0.001	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.919	-0.971	47.151	0.041	0.041	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.048	0.001	43.227	0.003	0.003	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.748	-0.846	39.927	0.059	0.059	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.022	0.012	42.403	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	MET	0	-0.021	-0.011	37.983	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.017	-0.003	41.396	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.796	-0.898	38.491	0.032	0.032	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.010	-0.032	40.349	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.037	-0.013	37.702	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.002	-0.001	39.535	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	209	GLY	0	-0.049	-0.007	41.496	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.045	-0.031	44.883	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	211	THR	0	-0.004	-0.023	47.674	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	THR	0	0.036	0.013	48.378	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.809	-0.880	49.935	0.013	0.013	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.825	-0.906	52.442	0.014	0.014	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.034	-0.020	46.691	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	ILE	0	0.018	0.013	49.795	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.790	0.881	51.355	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	218	PHE	0	-0.012	-0.009	47.860	0.000	0.000	0.000	0.000	0.000	0.000
217	A	219	CYS	0	-0.003	-0.019	47.574	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.803	0.891	49.815	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.852	0.938	53.104	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	222	ILE	0	0.007	0.000	47.440	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.034	0.025	50.724	0.002	0.002	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.961	-0.988	51.768	0.026	0.026	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.081	-0.040	50.761	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	ASP	-1	-0.893	-0.924	48.060	0.041	0.041	0.000	0.000	0.000	0.000
225	A	227	ILE	0	-0.004	0.006	44.350	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	CYS	0	-0.059	-0.026	40.913	0.001	0.001	0.000	0.000	0.000	0.000
227	A	229	PHE	0	-0.034	-0.037	36.024	0.002	0.002	0.000	0.000	0.000	0.000
228	A	230	VAL	0	0.003	0.009	41.795	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	231	GLU	-1	-0.748	-0.863	35.118	0.051	0.051	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.749	-0.877	34.211	0.033	0.033	0.000	0.000	0.000	0.000
231	A	233	PRO	0	0.005	0.004	38.897	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	234	CYS	0	-0.006	0.001	41.522	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.803	-0.889	40.003	0.012	0.012	0.000	0.000	0.000	0.000
234	A	236	PRO	0	0.032	0.015	35.509	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	PHE	0	-0.024	-0.008	36.875	0.000	0.000	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.918	-0.944	39.102	0.012	0.012	0.000	0.000	0.000	0.000
237	A	239	ASN	0	-0.013	-0.034	37.539	0.004	0.004	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.012	0.020	41.158	0.001	0.001	0.000	0.000	0.000	0.000
239	A	241	ALA	0	-0.018	-0.020	44.889	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	LEU	0	0.029	0.007	38.673	0.001	0.001	0.000	0.000	0.000	0.000
241	A	243	LYS	1	0.843	0.920	43.131	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.029	0.021	44.807	0.001	0.001	0.000	0.000	0.000	0.000
243	A	245	ILE	0	-0.015	-0.016	45.254	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.041	-0.037	43.964	0.001	0.001	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.878	-0.918	45.970	0.025	0.025	0.000	0.000	0.000	0.000
246	A	248	GLN	0	-0.075	-0.036	49.346	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	249	ILE	0	0.015	0.009	45.514	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	250	PRO	0	0.000	0.009	49.238	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	LEU	0	0.009	0.006	45.509	0.001	0.001	0.000	0.000	0.000	0.000
250	A	252	PRO	0	0.022	0.011	41.914	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	ILE	0	0.009	0.013	39.673	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	ALA	0	-0.006	0.009	35.960	0.003	0.003	0.000	0.000	0.000	0.000
253	A	255	VAL	0	0.052	-0.001	34.401	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	256	GLY	0	-0.024	-0.024	31.078	0.006	0.006	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.789	-0.848	29.714	0.041	0.041	0.000	0.000	0.000	0.000
256	A	258	ARG	1	0.744	0.845	29.868	-0.029	-0.029	0.000	0.000	0.000	0.000
257	A	259	VAL	0	-0.006	0.016	30.212	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	260	TYR	0	0.035	0.007	25.835	0.001	0.001	0.000	0.000	0.000	0.000
259	A	261	THR	0	-0.024	-0.019	23.133	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	262	ARG	1	0.870	0.899	21.487	-0.075	-0.075	0.000	0.000	0.000	0.000
261	A	263	PHE	0	-0.033	-0.017	24.215	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	264	GLY	0	-0.012	0.005	28.523	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	265	PHE	0	0.057	0.003	27.487	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	266	ARG	1	0.819	0.899	30.806	-0.027	-0.027	0.000	0.000	0.000	0.000
265	A	267	LYS	1	0.901	0.955	32.657	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	268	ILE	0	0.035	0.023	33.790	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	269	PHE	0	-0.020	-0.017	29.979	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.805	-0.890	35.813	0.028	0.028	0.000	0.000	0.000	0.000
269	A	271	LEU	0	-0.036	-0.005	38.490	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	272	GLN	0	-0.059	-0.031	39.638	0.000	0.000	0.000	0.000	0.000	0.000
271	A	273	ALA	0	0.030	0.035	40.404	0.000	0.000	0.000	0.000	0.000	0.000
272	A	274	CYS	0	-0.051	-0.030	37.523	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	275	GLY	0	0.055	0.035	38.848	0.001	0.001	0.000	0.000	0.000	0.000
274	A	276	ILE	0	-0.066	-0.033	34.172	0.005	0.005	0.000	0.000	0.000	0.000
275	A	277	ILE	0	-0.013	0.002	29.214	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	278	GLN	0	-0.032	-0.049	30.262	0.002	0.002	0.000	0.000	0.000	0.000
277	A	279	PRO	0	0.002	0.009	25.467	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.744	-0.880	24.011	0.084	0.084	0.000	0.000	0.000	0.000
279	A	281	ILE	0	0.011	0.004	18.326	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	282	GLY	0	0.032	0.011	19.631	0.011	0.011	0.000	0.000	0.000	0.000
281	A	283	THR	0	-0.053	-0.035	21.148	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	284	ALA	0	-0.011	-0.001	23.433	-0.010	-0.010	0.000	0.000	0.000	0.000
283	A	285	GLY	0	0.055	0.018	20.787	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	286	GLY	0	0.044	0.029	17.267	0.001	0.001	0.000	0.000	0.000	0.000
285	A	287	LEU	0	-0.016	0.008	14.582	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	288	MET	0	-0.004	0.008	15.794	-0.024	-0.024	0.000	0.000	0.000	0.000
287	A	289	GLU	-1	-0.803	-0.865	17.657	0.067	0.067	0.000	0.000	0.000	0.000
288	A	290	THR	0	0.024	-0.018	20.240	-0.018	-0.018	0.000	0.000	0.000	0.000
289	A	291	LYS	1	0.880	0.945	19.187	-0.234	-0.234	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.783	0.876	17.822	-0.165	-0.165	0.000	0.000	0.000	0.000
291	A	293	ILE	0	0.000	0.007	23.399	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	294	CYS	0	-0.045	-0.018	25.061	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	295	ALA	0	0.052	0.026	25.665	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	296	MET	0	-0.063	-0.039	27.464	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	297	ALA	0	0.034	0.013	29.560	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	298	GLU	-1	-0.846	-0.891	29.301	0.110	0.110	0.000	0.000	0.000	0.000
297	A	299	ALA	0	-0.052	-0.018	32.282	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	300	TYR	0	-0.031	-0.019	33.967	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	301	ASN	0	-0.062	-0.029	36.040	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	302	MET	0	-0.042	0.009	34.071	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	303	ARG	1	0.949	0.981	33.083	-0.058	-0.058	0.000	0.000	0.000	0.000
302	A	304	VAL	0	0.003	-0.016	27.525	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	305	ALA	0	0.000	-0.004	30.760	0.004	0.004	0.000	0.000	0.000	0.000
304	A	306	PRO	0	-0.034	-0.013	25.882	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	307	HIS	1	0.807	0.909	27.985	-0.058	-0.058	0.000	0.000	0.000	0.000
306	A	308	VAL	0	0.018	-0.001	24.154	0.008	0.008	0.000	0.000	0.000	0.000
307	A	309	CYS	0	-0.071	-0.029	26.682	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	310	GLY	0	0.015	-0.008	24.925	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	311	SER	0	-0.055	-0.053	21.768	0.001	0.001	0.000	0.000	0.000	0.000
310	A	312	SER	0	0.015	-0.037	23.128	0.005	0.005	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.015	0.026	15.606	0.016	0.016	0.000	0.000	0.000	0.000
312	A	314	ILE	0	0.031	0.017	19.277	0.022	0.022	0.000	0.000	0.000	0.000
313	A	315	GLU	-1	-0.810	-0.884	20.775	0.099	0.099	0.000	0.000	0.000	0.000
314	A	316	THR	0	0.024	-0.019	18.726	0.005	0.005	0.000	0.000	0.000	0.000
315	A	317	ALA	0	-0.011	-0.008	16.904	0.021	0.021	0.000	0.000	0.000	0.000
316	A	318	THR	0	-0.021	-0.025	18.087	0.015	0.015	0.000	0.000	0.000	0.000
317	A	319	LEU	0	-0.006	-0.001	21.184	0.001	0.001	0.000	0.000	0.000	0.000
318	A	320	GLN	0	0.007	-0.005	15.814	0.023	0.023	0.000	0.000	0.000	0.000
319	A	321	LEU	0	-0.023	0.001	18.893	0.010	0.010	0.000	0.000	0.000	0.000
320	A	322	GLU	-1	-0.800	-0.898	21.057	0.120	0.120	0.000	0.000	0.000	0.000
321	A	323	ALA	0	0.037	0.028	21.388	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	324	ASN	0	-0.028	-0.020	21.239	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	325	ILE	0	0.010	0.010	23.189	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	326	THR	0	0.034	-0.020	25.356	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	327	ASN	0	-0.047	-0.020	28.788	0.003	0.003	0.000	0.000	0.000	0.000
326	A	328	PHE	0	-0.018	-0.007	27.999	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	329	MET	0	-0.060	-0.010	30.017	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	330	ILE	0	-0.038	-0.026	31.804	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	331	HIS	1	0.881	0.928	25.333	-0.111	-0.111	0.000	0.000	0.000	0.000
330	A	332	GLU	-1	-0.707	-0.816	29.651	0.052	0.052	0.000	0.000	0.000	0.000
331	A	333	HIS	0	-0.055	-0.056	28.945	0.002	0.002	0.000	0.000	0.000	0.000
332	A	334	TYR	0	0.008	-0.030	30.501	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	335	PRO	0	-0.021	0.005	32.612	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	336	ALA	0	-0.026	-0.023	33.890	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	337	PHE	0	0.007	-0.003	31.840	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	338	LYS	1	0.864	0.943	26.693	-0.077	-0.077	0.000	0.000	0.000	0.000
337	A	339	ALA	0	-0.036	-0.011	31.969	0.000	0.000	0.000	0.000	0.000	0.000
338	A	340	ASP	-1	-0.772	-0.821	33.930	0.025	0.025	0.000	0.000	0.000	0.000
339	A	341	ASP	-1	-0.900	-0.954	34.759	0.017	0.017	0.000	0.000	0.000	0.000
340	A	342	GLY	0	-0.036	-0.022	33.072	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	343	TYR	0	-0.039	-0.041	26.701	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	344	VAL	0	-0.060	-0.029	25.007	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	345	GLU	-1	-0.719	-0.811	23.715	0.086	0.086	0.000	0.000	0.000	0.000
344	A	346	VAL	0	-0.008	-0.024	20.267	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	347	LEU	0	-0.053	-0.017	18.042	0.007	0.007	0.000	0.000	0.000	0.000
346	A	348	GLU	-1	-0.897	-0.966	19.461	0.065	0.065	0.000	0.000	0.000	0.000
347	A	349	ASN	0	-0.074	-0.046	17.788	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	350	PRO	0	0.005	0.021	21.472	0.014	0.014	0.000	0.000	0.000	0.000
349	A	351	PRO	0	-0.004	0.001	22.412	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	352	SER	0	-0.003	-0.012	24.870	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	353	ILE	0	-0.007	0.001	28.556	0.004	0.004	0.000	0.000	0.000	0.000
352	A	354	SER	0	-0.016	-0.012	30.929	-0.007	-0.007	0.000	0.000	0.000	0.000
353	A	355	SER	0	-0.017	-0.011	33.888	0.001	0.001	0.000	0.000	0.000	0.000
354	A	356	GLY	0	0.043	0.034	35.303	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	357	TYR	0	-0.035	-0.033	32.086	0.003	0.003	0.000	0.000	0.000	0.000
356	A	358	PHE	0	0.021	0.009	26.870	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	359	GLU	-1	-0.871	-0.948	26.752	0.125	0.125	0.000	0.000	0.000	0.000
358	A	360	MET	0	-0.059	-0.011	22.312	0.006	0.006	0.000	0.000	0.000	0.000
359	A	361	PRO	0	0.001	0.018	18.640	0.000	0.000	0.000	0.000	0.000	0.000
360	A	362	ASN	0	0.037	0.012	19.098	0.021	0.021	0.000	0.000	0.000	0.000
361	A	363	GLY	0	0.000	0.017	16.038	0.010	0.010	0.000	0.000	0.000	0.000
362	A	364	PRO	0	0.028	0.004	10.427	0.002	0.002	0.000	0.000	0.000	0.000
363	A	365	GLY	0	0.008	0.019	10.480	-0.019	-0.019	0.000	0.000	0.000	0.000
364	A	366	LEU	0	-0.023	-0.041	11.025	-0.052	-0.052	0.000	0.000	0.000	0.000
365	A	367	GLY	0	-0.021	0.008	13.609	-0.047	-0.047	0.000	0.000	0.000	0.000
366	A	368	ALA	0	-0.045	-0.010	14.535	-0.038	-0.038	0.000	0.000	0.000	0.000
367	A	369	VAL	0	0.014	0.000	14.123	0.031	0.031	0.000	0.000	0.000	0.000
368	A	370	LEU	0	0.021	0.012	13.583	-0.019	-0.019	0.000	0.000	0.000	0.000
369	A	371	ILE	0	-0.006	0.015	16.534	-0.012	-0.012	0.000	0.000	0.000	0.000
370	A	372	LYS	1	0.828	0.895	14.392	0.034	0.034	0.000	0.000	0.000	0.000
371	A	373	ARG	1	0.973	0.983	18.548	-0.018	-0.018	0.000	0.000	0.000	0.000
372	A	374	ASN	0	-0.040	-0.029	21.968	-0.012	-0.012	0.000	0.000	0.000	0.000
373	A	375	ILE	0	-0.001	-0.004	16.847	0.001	0.001	0.000	0.000	0.000	0.000
374	A	376	GLU	-1	-0.811	-0.897	18.580	-0.067	-0.067	0.000	0.000	0.000	0.000
375	A	377	PRO	0	-0.067	-0.031	21.623	-0.009	-0.009	0.000	0.000	0.000	0.000
376	A	378	TYR	0	-0.035	-0.018	23.539	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	379	LEU	0	-0.007	0.000	18.196	0.004	0.004	0.000	0.000	0.000	0.000
378	A	380	TRP	0	-0.047	-0.024	21.418	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	381	ALA	0	-0.014	-0.019	20.161	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	382	SER	0	0.015	-0.005	16.621	0.018	0.018	0.000	0.000	0.000	0.000
381	A	383	CYS	0	-0.080	-0.024	14.737	0.007	0.007	0.000	0.000	0.000	0.000
382	A	384	THR	0	0.036	0.013	12.840	-0.052	-0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)